2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

C29H28N2O3S — CID 50897794

About 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one

2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 50897794) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 50897794
• Molecular Formula: C29H28N2O3S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.18
• IUPAC Name: 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CSc1c(C)cccc1C
• InChI: InChI=1S/C29H28N2O3S/c1-19-8-6-9-20(2)27(19)35-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-34-23/h4-16,28,30H,17-18H2,1-3H3
• InChIKey: ASZIKWJJTKOICE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one (CID 50897794) is 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1CSc1c(C)cccc1C.

What is the InChIKey of 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

The InChIKey is ASZIKWJJTKOICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-19-8-6-9-20(2)27(19)35-18-22-16-21(13-14-26(22)33-3)28-30-25-12-5-4-11-24(25)29(32)31(28)17-23-10-7-15-34-23/h4-16,28,30H,17-18H2,1-3H3.

What are the key properties of 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one?

2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 484.62 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,6-dimethylphenyl)sulfanylmethyl]-4-methoxyphenyl]-3-(furan-2-ylmethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 50897794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).